3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine

C42H34N6O — CID 153411625

About 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine

3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411625) has the molecular formula C42H34N6O and a molecular weight of 638.78 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 153411625
• Molecular Formula: C42H34N6O
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.28
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: CC(C)c1cccc(C(C)C)c1-c1nnc2c3cc(Oc4cc5c(cn4)c4ccccc4n5-c4ccccn4)ccc3c3ccccc3n12
• InChI: InChI=1S/C42H34N6O/c1-25(2)28-14-11-15-29(26(3)4)40(28)42-46-45-41-33-22-27(19-20-30(33)31-12-5-8-17-36(31)48(41)42)49-39-23-37-34(24-44-39)32-13-6-7-16-35(32)47(37)38-18-9-10-21-43-38/h5-26H,1-4H3
• InChIKey: BGQCPWOJUOGEPR-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411625) is 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine is CC(C)c1cccc(C(C)C)c1-c1nnc2c3cc(Oc4cc5c(cn4)c4ccccc4n5-c4ccccn4)ccc3c3ccccc3n12.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is BGQCPWOJUOGEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6O/c1-25(2)28-14-11-15-29(26(3)4)40(28)42-46-45-41-33-22-27(19-20-30(33)31-12-5-8-17-36(31)48(41)42)49-39-23-37-34(24-44-39)32-13-6-7-16-35(32)47(37)38-18-9-10-21-43-38/h5-26H,1-4H3.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine?

3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 638.78 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).